3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methoxyphenyl)pyrrole-2,5-diol

C20H19N3O3S — CID 91899110

IUPAC3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methoxyphenyl)pyrrole-2,5-diol
SMILESCOc1ccc(-n2c(O)cc(SCCc3nc4ccccc4[nH]3)c2O)cc1
InChIInChI=1S/C20H19N3O3S/c1-26-14-8-6-13(7-9-14)23-19(24)12-17(20(23)25)27-11-10-18-21-15-4-2-3-5-16(15)22-18/h2-9,12,24-25H,10-11H2,1H3,(H,21,22)
InChIKeyXRZDFOMZEURHKG-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.11
Rot. Bonds6

About 3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methoxyphenyl)pyrrole-2,5-diol

3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methoxyphenyl)pyrrole-2,5-diol (PubChem CID 91899110) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methoxyphenyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methoxyphenyl)pyrrole-2,5-diol
PubChem CID91899110
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methoxyphenyl)pyrrole-2,5-diol
SMILESCOc1ccc(-n2c(O)cc(SCCc3nc4ccccc4[nH]3)c2O)cc1
InChIInChI=1S/C20H19N3O3S/c1-26-14-8-6-13(7-9-14)23-19(24)12-17(20(23)25)27-11-10-18-21-15-4-2-3-5-16(15)22-18/h2-9,12,24-25H,10-11H2,1H3,(H,21,22)
InChIKeyXRZDFOMZEURHKG-UHFFFAOYSA-N
XLogP4.11
TPSA83.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrole-2,5-diol
CID 91899567
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 3710071
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 13196132
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 19167078
2-(2-decylsulfanylethyl)-1H-benzimidazole
CID 139610484
2-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid
CID 82337258
2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole
CID 14761294
2-(1H-benzimidazol-2-yl)ethyl-trihydroxyphosphanium
CID 70879958
2-(1H-benzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
CID 66526954
5-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 42536763
3-(1H-benzimidazol-2-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylpropanamide
CID 17470683
N,N-bis(1H-benzimidazol-2-ylmethyl)-2-(2,4-dimethylphenyl)sulfanylethanamine
CID 102525960

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methoxyphenyl)pyrrole-2,5-diol?
The IUPAC name of 3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methoxyphenyl)pyrrole-2,5-diol (CID 91899110) is 3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methoxyphenyl)pyrrole-2,5-diol.
What is the SMILES notation for 3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methoxyphenyl)pyrrole-2,5-diol?
The canonical SMILES for 3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methoxyphenyl)pyrrole-2,5-diol is COc1ccc(-n2c(O)cc(SCCc3nc4ccccc4[nH]3)c2O)cc1.
What is the InChIKey of 3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methoxyphenyl)pyrrole-2,5-diol?
The InChIKey is XRZDFOMZEURHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-26-14-8-6-13(7-9-14)23-19(24)12-17(20(23)25)27-11-10-18-21-15-4-2-3-5-16(15)22-18/h2-9,12,24-25H,10-11H2,1H3,(H,21,22).
What are the key properties of 3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methoxyphenyl)pyrrole-2,5-diol?
3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methoxyphenyl)pyrrole-2,5-diol has a molecular weight of 381.46 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-methoxyphenyl)pyrrole-2,5-diol is sourced from PubChem (CID 91899110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).